4-methoxy-N-({1-[3-(1H-pyrazol-1-yl)propanoyl]piperidin-3-yl}methyl)benzene-1-sulfonamide

• ChemBase编号: 455314
• 分子式: C19H26N4O4S
• 平均质量: 406.49914
• 单一同位素质量: 406.16747633
• SMILES: S(=O)(=O)(NCC1CN(C(=O)CCn2nccc2)CCC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)S(=O)(=O)NCC1CCCN(C1)C(=O)CCn1cccn1
• InChI: InChI=1S/C19H26N4O4S/c1-27-17-5-7-18(8-6-17)28(25,26)21-14-16-4-2-11-22(15-16)19(24)9-13-23-12-3-10-20-23/h3,5-8,10,12,16,21H,2,4,9,11,13-15H2,1H3
• InChIKey: RRJVXLLSBJZRNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methoxy-N-({1-[3-(1H-pyrazol-1-yl)propanoyl]piperidin-3-yl}methyl)benzene-1-sulfonamide
• IUPAC传统名: 4-methoxy-N-({1-[3-(pyrazol-1-yl)propanoyl]piperidin-3-yl}methyl)benzenesulfonamide
• 别名: 4-methoxy-N-({1-[3-(1H-pyrazol-1-yl)propanoyl]-3-piperidinyl}methyl)benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 10.452609
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7404477
• LogD (pH = 7.4): 0.74024457
• Log P: 0.74058694
• 摩尔折射率: 117.119 cm^3
• 极化性: 41.62392 Å^3
• 极化表面积: 93.53 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.25
• LOG S: -3.32
• 极化表面积: 93.53 Å^2
• 可自由旋转的化学键: 6